All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -63.85 | 1.2339 | -63.71 | 1.3694 |
| 2 | -26.79 | -0.1469 | -26.36 | 0.2812 |
| 3 | -109.95 | -6.0437 | -109.95 | -6.0409 |
| 4 | -53.30 | -0.5618 | -53.73 | -0.9858 |
| 5 | -37.74 | -5.0891 | -37.66 | -5.0122 |
| 6 | -29.58 | -2.8456 | -29.62 | -2.8937 |
| 7 | -22.52 | -2.4111 | -22.75 | -2.6363 |
| 8 | -41.38 | -5.1435 | -41.04 | -4.7973 |
| 9 | -1.92 | -5.8915 | -1.95 | -5.9178 |
| 10 | -23.60 | -4.0886 | -23.71 | -4.2023 |
| 11 | -44.82 | -4.7886 | -45.14 | -5.1121 |
| 12 | -28.80 | -2.6780 | -30.70 | -4.5763 |
| 13 | -13.10 | 1.9536 | -13.12 | 1.9319 |
| 14 | -2.11 | 0.8907 | -2.11 | 0.8921 |
| 15 | -12.82 | 3.2769 | -12.83 | 3.2719 |
| 16 | -2.73 | 0.4743 | -2.75 | 0.4474 |
| 17 | -10.10 | 2.8025 | -10.08 | 2.8245 |
| 18 | -8.29 | 1.2091 | -8.28 | 1.2219 |
| 19 | -4.83 | 1.3651 | -4.86 | 1.3394 |
| 20 | -14.29 | 2.2138 | -13.89 | 2.6121 |
| 21 | -26.93 | 4.6675 | -26.93 | 4.6673 |
| 22 | 6.02 | 0.4174 | 6.04 | 0.4441 |
| 23 | -21.75 | -1.6528 | -21.64 | -1.5405 |
| 24 | -3.29 | -0.8918 | -3.29 | -0.8915 |
| 25 | -13.43 | 0.3747 | -13.39 | 0.4087 |
| 26 | 1.18 | 1.7825 | 1.18 | 1.7835 |
| 27 | -12.47 | 1.9261 | -12.49 | 1.9069 |
| 28 | -8.29 | 2.5148 | -8.68 | 2.1193 |
| 29 | -6.00 | 1.0047 | -5.61 | 1.3903 |
| 30 | -1.81 | 1.4934 | -1.80 | 1.5027 |
| MD | -0.42 | -0.47 | ||
| MAD | 2.39 | 2.50 | ||
| RMSD | 2.94 | 3.04 | ||